(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione

C21H24ClFO5 — CID 57074038

IUPAC(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
SMILESC[C@]12CC(=O)C(=O)C=C1C(Cl)=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC[C@@]12F
InChIInChI=1S/C21H24ClFO5/c1-18-5-6-20(23)12(11(18)3-4-21(18,28)17(27)10-24)7-14(22)13-8-15(25)16(26)9-19(13,20)2/h7-8,11-12,24,28H,3-6,9-10H2,1-2H3/t11-,12-,18-,19-,20+,21-/m0/s1
InChIKeyPZNUXYXSAJBACS-KRMJUEKQSA-N
MW410.87 g/mol
LogP2.42
Rot. Bonds2

About (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione

(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione (PubChem CID 57074038) has the molecular formula C21H24ClFO5 and a molecular weight of 410.87 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
PubChem CID57074038
Molecular FormulaC21H24ClFO5
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
SMILESC[C@]12CC(=O)C(=O)C=C1C(Cl)=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC[C@@]12F
InChIInChI=1S/C21H24ClFO5/c1-18-5-6-20(23)12(11(18)3-4-21(18,28)17(27)10-24)7-14(22)13-8-15(25)16(26)9-19(13,20)2/h7-8,11-12,24,28H,3-6,9-10H2,1-2H3/t11-,12-,18-,19-,20+,21-/m0/s1
InChIKeyPZNUXYXSAJBACS-KRMJUEKQSA-N
XLogP2.42
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,10S,13S,14S,17R)-17-acetyl-6,9-difluoro-17-hydroxy-10,13-dimethyl-16-methylidene-1,8,11,12,14,15-hexahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57009370
(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 57263109
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,6,7,8,11,12,14,15-octahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57086689
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,9,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthrene-3,6,11-trione
CID 70596433
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57201667
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 3246284

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione?
The IUPAC name of (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione (CID 57074038) is (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione.
What is the SMILES notation for (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione?
The canonical SMILES for (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione is C[C@]12CC(=O)C(=O)C=C1C(Cl)=C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC[C@@]12F.
What is the InChIKey of (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione?
The InChIKey is PZNUXYXSAJBACS-KRMJUEKQSA-N. The full InChI is InChI=1S/C21H24ClFO5/c1-18-5-6-20(23)12(11(18)3-4-21(18,28)17(27)10-24)7-14(22)13-8-15(25)16(26)9-19(13,20)2/h7-8,11-12,24,28H,3-6,9-10H2,1-2H3/t11-,12-,18-,19-,20+,21-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione?
(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione has a molecular weight of 410.87 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione is sourced from PubChem (CID 57074038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).